LAMMPS (1 Feb 2014)
# 3d Lennard-Jones melt

newton          off
package 	gpu force/neigh 0 1 1

variable	x index 2
variable	y index 2
variable	z index 2

variable	xx equal 20*$x
variable	xx equal 20*2
variable	yy equal 20*$y
variable	yy equal 20*2
variable	zz equal 20*$z
variable	zz equal 20*2

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
region		box block 0 40 0 ${yy} 0 ${zz}
region		box block 0 40 0 40 0 ${zz}
region		box block 0 40 0 40 0 40
create_box	1 box
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 256000 atoms
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut/gpu 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

thermo 		100
run		1000
Memory usage per processor = 46.8462 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733683            0   -4.6133768   -5.0196737 
     100   0.75865617    -5.760326            0   -4.6223462   0.19586079 
     200   0.75643086   -5.7572859            0   -4.6226441   0.22641241 
     300   0.74927423   -5.7463997            0   -4.6224927   0.29737707 
     400   0.74049393   -5.7329259            0   -4.6221893    0.3776681 
     500   0.73092107   -5.7182622            0   -4.6218849   0.46900655 
     600   0.72320925   -5.7064076            0   -4.6215979   0.53444495 
     700   0.71560947   -5.6946702            0   -4.6212602   0.59905402 
     800   0.71306623   -5.6906095            0   -4.6210143   0.62859381 
     900   0.70675364   -5.6807352            0   -4.6206089   0.68471945 
    1000    0.7044073   -5.6771664            0   -4.6205596   0.70033364 
Loop time of 21.016 on 1 procs for 1000 steps with 256000 atoms

Pair  time (%) = 13.4638 (64.0646)
Neigh time (%) = 6.74725e-05 (0.000321052)
Comm  time (%) = 1.09447 (5.20779)
Outpt time (%) = 0.0103211 (0.0491108)
Other time (%) = 6.44732 (30.6781)

Nlocal:    256000 ave 256000 max 256000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    69917 ave 69917 max 69917 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 50
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

